(2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one

C20H22ClFN2O2 — CID 52947687

IUPAC(2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one
SMILESC[C@@H](OCc1ccncc1)C(=O)N1CCC(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H22ClFN2O2/c1-14(26-13-15-4-8-23-9-5-15)20(25)24-10-6-16(7-11-24)18-3-2-17(21)12-19(18)22/h2-5,8-9,12,14,16H,6-7,10-11,13H2,1H3/t14-/m1/s1
InChIKeyQJDIYMTUMQDQJB-CQSZACIVSA-N
MW376.86 g/mol
LogP4.19
Rot. Bonds5

About (2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one

(2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one (PubChem CID 52947687) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is (2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one
PubChem CID52947687
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name(2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one
SMILESC[C@@H](OCc1ccncc1)C(=O)N1CCC(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H22ClFN2O2/c1-14(26-13-15-4-8-23-9-5-15)20(25)24-10-6-16(7-11-24)18-3-2-17(21)12-19(18)22/h2-5,8-9,12,14,16H,6-7,10-11,13H2,1H3/t14-/m1/s1
InChIKeyQJDIYMTUMQDQJB-CQSZACIVSA-N
XLogP4.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one?
The IUPAC name of (2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one (CID 52947687) is (2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one.
What is the SMILES notation for (2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one?
The canonical SMILES for (2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one is C[C@@H](OCc1ccncc1)C(=O)N1CCC(c2ccc(Cl)cc2F)CC1.
What is the InChIKey of (2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one?
The InChIKey is QJDIYMTUMQDQJB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-14(26-13-15-4-8-23-9-5-15)20(25)24-10-6-16(7-11-24)18-3-2-17(21)12-19(18)22/h2-5,8-9,12,14,16H,6-7,10-11,13H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one?
(2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one has a molecular weight of 376.86 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-2-(pyridin-4-ylmethoxy)propan-1-one is sourced from PubChem (CID 52947687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).